1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C35H34N4OS — CID 133244155

About 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244155) has the molecular formula C35H34N4OS and a molecular weight of 558.75 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244155
• Molecular Formula: C35H34N4OS
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.25
• IUPAC Name: 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1cccc2ccccc12
• InChI: InChI=1S/C35H34N4OS/c1-23-22-30(24(2)38(23)32-16-9-11-25-10-3-6-14-29(25)32)34-33(31-15-7-8-21-36-31)37-35(41)39(34)26-17-19-28(20-18-26)40-27-12-4-5-13-27/h3,6-11,14-22,27,33-34H,4-5,12-13H2,1-2H3,(H,37,41)
• InChIKey: SFWQEUAYMCZYNA-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133244155) is 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1cccc2ccccc12.

What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is SFWQEUAYMCZYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4OS/c1-23-22-30(24(2)38(23)32-16-9-11-25-10-3-6-14-29(25)32)34-33(31-15-7-8-21-36-31)37-35(41)39(34)26-17-19-28(20-18-26)40-27-12-4-5-13-27/h3,6-11,14-22,27,33-34H,4-5,12-13H2,1-2H3,(H,37,41).

What are the key properties of 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 558.75 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopentyloxyphenyl)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).